1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene

C19H14F3N2O4S2- — CID 68876490

IUPAC1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2cccc(C(F)(F)F)c2)c1)S(=O)[O-]
InChIInChI=1S/C19H15F3N2O4S2/c20-19(21,22)15-7-3-5-13(11-15)14-6-4-8-16(12-14)24(29(25)26)17-9-1-2-10-18(17)30(23,27)28/h1-12H,(H,25,26)(H2,23,27,28)/p-1
InChIKeyLXWXUPIJBUEKBI-UHFFFAOYSA-M
MW455.46 g/mol
LogP3.95
Rot. Bonds5

About 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene

1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene (PubChem CID 68876490) has the molecular formula C19H14F3N2O4S2- and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene.

Molecular Properties

Compound Name1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene
PubChem CID68876490
Molecular FormulaC19H14F3N2O4S2-
Molecular Weight455.46 g/mol
Exact Mass455.04
IUPAC Name1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene
SMILESNS(=O)(=O)c1ccccc1N(c1cccc(-c2cccc(C(F)(F)F)c2)c1)S(=O)[O-]
InChIInChI=1S/C19H15F3N2O4S2/c20-19(21,22)15-7-3-5-13(11-15)14-6-4-8-16(12-14)24(29(25)26)17-9-1-2-10-18(17)30(23,27)28/h1-12H,(H,25,26)(H2,23,27,28)/p-1
InChIKeyLXWXUPIJBUEKBI-UHFFFAOYSA-M
XLogP3.95
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

CID 57751004
CID 57751004
CID 57750909
CID 57750909
CID 57750914
CID 57750914
CID 57750955
CID 57750955
CID 58173848
CID 58173848
CID 67655291
CID 67655291
CID 67686843
CID 67686843
CID 68876495
CID 68876495
CID 70022775
CID 70022775
CID 70941938
CID 70941938
CID 88340687
CID 88340687
CID 88340760
CID 88340760

Frequently Asked Questions

What is the IUPAC name of 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene?
The IUPAC name of 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene (CID 68876490) is 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene.
What is the SMILES notation for 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene?
The canonical SMILES for 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene is NS(=O)(=O)c1ccccc1N(c1cccc(-c2cccc(C(F)(F)F)c2)c1)S(=O)[O-].
What is the InChIKey of 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene?
The InChIKey is LXWXUPIJBUEKBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F3N2O4S2/c20-19(21,22)15-7-3-5-13(11-15)14-6-4-8-16(12-14)24(29(25)26)17-9-1-2-10-18(17)30(23,27)28/h1-12H,(H,25,26)(H2,23,27,28)/p-1.
What are the key properties of 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene?
1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene has a molecular weight of 455.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfamoyl-2-[N-sulfinato-3-[3-(trifluoromethyl)phenyl]anilino]benzene is sourced from PubChem (CID 68876490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).